ChemSpider 2D Image | 3-{5-[(Z)-{[4-(4-Morpholinyl)-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-furyl}benzoate | C23H24N7O5

3-{5-[(Z)-{[4-(4-Morpholinyl)-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-furyl}benzoate

  • Molecular FormulaC23H24N7O5
  • Average mass478.481 Da
  • Monoisotopic mass478.184448 Da
  • ChemSpider ID5450495

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{5-[(Z)-{[4-(4-Morpholinyl)-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-furyl}benzoat [German] [ACD/IUPAC Name]
3-{5-[(Z)-{[4-(4-Morpholinyl)-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]hydrazono}methyl]-2-furyl}benzoate [ACD/IUPAC Name]
3-{5-[(Z)-{[4-(4-Morpholinyl)-6-(1,3-oxazinan-3-yl)-1,3,5-triazin-2-yl]hydrazono}méthyl]-2-furyl}benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-[(Z)-[2-[4-(dihydro-2H-1,3-oxazin-3(4H)-yl)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-furanyl]-, ion(1-) [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04113370 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 774.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 422.1±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4835
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8297 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Triazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -17.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3996
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4546  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5107  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1404
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 21.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  3.74E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.2284 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2743
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+016  hours   (4.489E+014 days)
    Half-Life from Model Lake : 1.175E+017  hours   (4.897E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51e-007       1.08         1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 8e+003 hr

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